7-(cyclopropylmethyl)-2-(5-methoxy-4-oxo-4H-pyran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 827091
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2cc(=O)c(co2)OC)CC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C19H24N2O5/c1-25-16-11-26-15(9-14(16)22)17(23)21-8-6-19(12-21)5-2-7-20(18(19)24)10-13-3-4-13/h9,11,13H,2-8,10,12H2,1H3
• InChIKey: HZRMTMFYUBPKSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(5-methoxy-4-oxo-4H-pyran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(5-methoxy-4-oxopyran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(5-methoxy-4-oxo-4H-pyran-2-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45770338
• LogD (pH = 7.4): 0.4577049
• Log P: 0.45770493
• 摩尔折射率: 96.1299 cm^3
• 极化性: 36.275543 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.92
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 4